1-(4-bromophenyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxamide

C18H21BrN4OS — CID 56537632

About 1-(4-bromophenyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxamide

1-(4-bromophenyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxamide (PubChem CID 56537632) has the molecular formula C18H21BrN4OS and a molecular weight of 421.36 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(4-bromophenyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxamide
• PubChem CID: 56537632
• Molecular Formula: C18H21BrN4OS
• Molecular Weight: 421.36 g/mol
• Exact Mass: 420.06
• IUPAC Name: 1-(4-bromophenyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxamide
• SMILES: O=C(NCc1n[nH]c(=S)n1C1CC1)C1(c2ccc(Br)cc2)CCCC1
• InChI: InChI=1S/C18H21BrN4OS/c19-13-5-3-12(4-6-13)18(9-1-2-10-18)16(24)20-11-15-21-22-17(25)23(15)14-7-8-14/h3-6,14H,1-2,7-11H2,(H,20,24)(H,22,25)
• InChIKey: SQHYEXOMCBXCET-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 62.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.36
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxamide?

The IUPAC name of 1-(4-bromophenyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxamide (CID 56537632) is 1-(4-bromophenyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxamide.

What is the SMILES notation for 1-(4-bromophenyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxamide?

The canonical SMILES for 1-(4-bromophenyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxamide is O=C(NCc1n[nH]c(=S)n1C1CC1)C1(c2ccc(Br)cc2)CCCC1.

What is the InChIKey of 1-(4-bromophenyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxamide?

The InChIKey is SQHYEXOMCBXCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4OS/c19-13-5-3-12(4-6-13)18(9-1-2-10-18)16(24)20-11-15-21-22-17(25)23(15)14-7-8-14/h3-6,14H,1-2,7-11H2,(H,20,24)(H,22,25).

What are the key properties of 1-(4-bromophenyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxamide?

1-(4-bromophenyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxamide has a molecular weight of 421.36 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromophenyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 56537632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).